Details of the Drug

General Information of Drug (ID: DM8T6VG)

• Drug Name: PMID19831390C22m
• Synonyms: GTPL8153; BDBM50299619

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 461.5
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C23H27N9O2
  IUPAC Name: 3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
  Canonical SMILES: C[C@H]1CN(CCN1C(=NC2=CC=CC(=C2)C(=O)NCCO)NC#N)C3=NC=NC4=C3C(=CN4)C
  InChI: InChI=1S/C23H27N9O2/c1-15-11-26-20-19(15)21(29-14-28-20)31-7-8-32(16(2)12-31)23(27-13-24)30-18-5-3-4-17(10-18)22(34)25-6-9-33/h3-5,10-11,14,16,33H,6-9,12H2,1-2H3,(H,25,34)(H,27,30)(H,26,28,29)/t16-/m0/s1
  InChIKey: BCNLLDVODACBHT-INIZCTEOSA-N
• Cross-matching ID:
  PubChem CID: 44543082
  TTD ID: D0YI1Z

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LIM domain kinase-2 (LIMK-2)	TTASMD8	LIMK2_HUMAN	Inhibitor	[1]

References

• [1] Novel class of LIM-kinase 2 inhibitors for the treatment of ocular hypertension and associated glaucoma. J Med Chem. 2009 Nov 12;52(21):6515-8.